2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C12H6ClFN2OS — CID 136633214

IUPAC2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2ccsc12
InChIInChI=1S/C12H6ClFN2OS/c13-7-5-6(1-2-8(7)14)11-15-9-3-4-18-10(9)12(17)16-11/h1-5H,(H,15,16,17)
InChIKeyKGIJXTADQRWMRJ-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.44
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136633214) has the molecular formula C12H6ClFN2OS and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136633214
Molecular FormulaC12H6ClFN2OS
Molecular Weight280.71 g/mol
Exact Mass279.99
IUPAC Name2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2ccsc12
InChIInChI=1S/C12H6ClFN2OS/c13-7-5-6(1-2-8(7)14)11-15-9-3-4-18-10(9)12(17)16-11/h1-5H,(H,15,16,17)
InChIKeyKGIJXTADQRWMRJ-UHFFFAOYSA-N
XLogP3.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136633214) is 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2ccsc12.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KGIJXTADQRWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2OS/c13-7-5-6(1-2-8(7)14)11-15-9-3-4-18-10(9)12(17)16-11/h1-5H,(H,15,16,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 280.71 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136633214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).